AMBER Archive (2007)

Subject: Re: AMBER: addles

From: deepti nayar (deepti.icgeb_at_gmail.com)
Date: Mon Mar 12 2007 - 05:37:27 CST

I am trying to do the tutorial 5- The Nudged Elastic Band Approach to
Finding the Lowest Energy Pathway Between two States

and i am stuck at the addles part. The addles.out file is created but
it is empty. moreover, the other two files neb.prmtop and neb.inpcrd
which are supposed to form as output files are not created. that is
what i am concerned about.

On 3/12/07, Carlos Simmerling <carlos.simmerling_at_gmail.com> wrote:
> it says it passed the test- what are you concerned about?
>
> On 3/12/07, deepti nayar <deepti.icgeb_at_gmail.com> wrote:
> > hi
> >
> > i tried to run /amber/test/LES and it gives the following output
> >
> >
> > [root_at_Bic11 LES]# ./Run.PME_LES
> >
> > Amber 8 ADDLES and SANDER.LES test:
> >
> > addles:
> > diffing output_addles.save with output_addles
> > PASSED
> > ==============================================================
> > diffing LES.crd.save with LES.crd
> > PASSED
> > ==============================================================
> > diffing LES.prmtop.save with LES.prmtop
> > PASSED
> > ==============================================================
> > sander.LES:
> > diffing md.LES.out.save with md.LES.out
> > PASSED
> >
> >
> >
> >
> > what does this mean? i have compiled amber9 serial version on red hat
> > linux and for that purpose i had downloaded g95 compiler.
> >
> > I am trying to do the tutorial 5- The Nudged Elastic Band Approach to
> > Finding the Lowest Energy Pathway Between two States
> >
> > and i am stuck at the addles part. please somebody tell me whats going
> wrong.
> >
> > with regards
> > deepti
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